Published June 8, 2021
| Version Version 1.0
Journal article
Open
Quantum chemical prediction of electron ionization mass spectra of trimethylsilylated metabolites
Description
This data supplement contains all output files of the discussed molecules in tar.gz files
In each file, we have:
1) mass spectra as .jdx file
2) QCEIMS log file as .out file
3) trajectory information in the TMPQCEIMS folder
4) raw data of tables and plots in the paper in .xlsx file
5) Input 3D structures in 3d_structure.zip
6) Codes in code_zenodo.zip
Files
3d_structure.zip
Files
(11.6 GB)
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